5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one

C21H14N2O4 — CID 53249142

IUPAC5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1-c1cc2c(=O)oc3ccccc3c2o1
InChIInChI=1S/C21H14N2O4/c1-12-18(20(24)23(22-12)13-7-3-2-4-8-13)17-11-15-19(26-17)14-9-5-6-10-16(14)27-21(15)25/h2-11,22H,1H3
InChIKeyPJAUHKBMHUGRFK-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.99
Rot. Bonds2

About 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one

5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one (PubChem CID 53249142) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one
PubChem CID53249142
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1-c1cc2c(=O)oc3ccccc3c2o1
InChIInChI=1S/C21H14N2O4/c1-12-18(20(24)23(22-12)13-7-3-2-4-8-13)17-11-15-19(26-17)14-9-5-6-10-16(14)27-21(15)25/h2-11,22H,1H3
InChIKeyPJAUHKBMHUGRFK-UHFFFAOYSA-N
XLogP3.99
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one (CID 53249142) is 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cc2c(=O)oc3ccccc3c2o1.
What is the InChIKey of 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one?
The InChIKey is PJAUHKBMHUGRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c1-12-18(20(24)23(22-12)13-7-3-2-4-8-13)17-11-15-19(26-17)14-9-5-6-10-16(14)27-21(15)25/h2-11,22H,1H3.
What are the key properties of 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one has a molecular weight of 358.35 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-oxofuro[3,2-c]chromen-2-yl)-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 53249142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).